Data quality metrics extracted from 8v39.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "fc5636e17c95932aefc71954d83ad134",
  "space_group_name": "P 65 2 2",
  "unit_cell": {
    "a": 115.96,
    "b": 115.96,
    "c": 180.50,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97918],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.78,2.1],
    "number_observations_unique": 42427,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.086
      },
      {
        "type": "R(meas)",
        "value": 0.092
      },
      {
        "type": "I/SigI",
        "value": 12.70
      },
      {
        "type": "Completeness",
        "value": 99.8
      },
      {
        "type": "Redundancy",
        "value": 7.7
      },
      {
        "type": "CC(1/2)",
        "value": 0.9990000000000001
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.15,2.10],
      "number_observations_unique": 3071,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.919
        },
        {
          "type": "R(meas)",
          "value": 0.993
        },
        {
          "type": "CC(1/2)",
          "value": 0.841
        }
      ]
    },
    {
      "resolution_limits": [2.21,2.15],
      "number_observations_unique": 3000,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.706
        },
        {
          "type": "R(meas)",
          "value": 0.755
        },
        {
          "type": "CC(1/2)",
          "value": 0.935
        }
      ]
    },
    {
      "resolution_limits": [2.28,2.21],
      "number_observations_unique": 2928,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.586
        },
        {
          "type": "R(meas)",
          "value": 0.626
        },
        {
          "type": "CC(1/2)",
          "value": 0.956
        }
      ]
    },
    {
      "resolution_limits": [2.35,2.28],
      "number_observations_unique": 2826,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.45899999999999996
        },
        {
          "type": "R(meas)",
          "value": 0.49
        },
        {
          "type": "CC(1/2)",
          "value": 0.972
        }
      ]
    },
    {
      "resolution_limits": [2.42,2.35],
      "number_observations_unique": 2755,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.361
        },
        {
          "type": "R(meas)",
          "value": 0.385
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [2.51,2.42],
      "number_observations_unique": 2681,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.305
        },
        {
          "type": "R(meas)",
          "value": 0.326
        },
        {
          "type": "CC(1/2)",
          "value": 0.9890000000000001
        }
      ]
    },
    {
      "resolution_limits": [2.6,2.51],
      "number_observations_unique": 2582,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.237
        },
        {
          "type": "R(meas)",
          "value": 0.253
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [2.71,2.60],
      "number_observations_unique": 2495,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.209
        },
        {
          "type": "R(meas)",
          "value": 0.22399999999999998
        },
        {
          "type": "CC(1/2)",
          "value": 0.9940000000000001
        }
      ]
    },
    {
      "resolution_limits": [2.83,2.71],
      "number_observations_unique": 2402,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.161
        },
        {
          "type": "R(meas)",
          "value": 0.17300000000000001
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [2.97,2.83],
      "number_observations_unique": 2292,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.124
        },
        {
          "type": "R(meas)",
          "value": 0.133
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.13,2.97],
      "number_observations_unique": 2174,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "R(meas)",
          "value": 0.102
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.32,3.13],
      "number_observations_unique": 2075,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.07200000000000001
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    },
    {
      "resolution_limits": [3.55,3.32],
      "number_observations_unique": 1961,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(meas)",
          "value": 0.057
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    },
    {
      "resolution_limits": [3.83,3.55],
      "number_observations_unique": 1846,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.049
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    },
    {
      "resolution_limits": [4.2,3.83],
      "number_observations_unique": 1694,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "CC(1/2)",
          "value": 1.0
        }
      ]
    },
    {
      "resolution_limits": [4.7,4.20],
      "number_observations_unique": 1545,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.037000000000000005
        },
        {
          "type": "CC(1/2)",
          "value": 1.0
        }
      ]
    },
    {
      "resolution_limits": [5.42,4.70],
      "number_observations_unique": 1386,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    },
    {
      "resolution_limits": [6.64,5.42],
      "number_observations_unique": 1190,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.037000000000000005
        },
        {
          "type": "CC(1/2)",
          "value": 1.0
        }
      ]
    },
    {
      "resolution_limits": [9.39,6.64],
      "number_observations_unique": 953,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027999999999999997
        },
        {
          "type": "R(meas)",
          "value": 0.03
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    },
    {
      "resolution_limits": [48.78,9.39],
      "number_observations_unique": 571,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027999999999999997
        },
        {
          "type": "R(meas)",
          "value": 0.031
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    }
  ]

}
  

Table 1 generated from MXLIMS-JSON (via JavaScript):

  Overall InnerShell OuterShell
Low resolution limit [Å] 48.780 48.780 2.210
High resolution limit [Å] 2.100 9.390 2.150
R(merge) 0.0860 0.0280 0.7060
R(meas) 0.0920 0.0310 0.7550
CC(1/2) 0.999 0.999 0.935
Completeness [%] 99.8 - -
Multiplicity 7.7 - -


Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å] R(merge) R(meas) CC(1/2)
48.780-9.390 0.0280 0.0310 0.999
9.390-6.640 0.0280 0.0300 0.999
6.640-5.420 0.0340 0.0370 1.000
5.420-4.700 0.0310 0.0340 0.999
4.700-4.200 0.0340 0.0370 1.000
4.200-3.830 0.0390 0.0420 1.000
3.830-3.550 0.0460 0.0490 0.999
3.550-3.320 0.0530 0.0570 0.999
3.320-3.130 0.0720 0.0770 0.999
3.130-2.970 0.0940 0.1020 0.998
2.970-2.830 0.1240 0.1330 0.998
2.830-2.710 0.1610 0.1730 0.996
2.710-2.600 0.2090 0.2240 0.994
2.600-2.510 0.2370 0.2530 0.993
2.510-2.420 0.3050 0.3260 0.989
2.420-2.350 0.3610 0.3850 0.983
2.350-2.280 0.4590 0.4900 0.972
2.280-2.210 0.5860 0.6260 0.956
2.210-2.150 0.7060 0.7550 0.935
2.150-2.100 0.9190 0.9930 0.841